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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Probabilistic effects of porosity and chemical kinetics on the shock initiation of an octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) based explosive

In this work, we investigate the effects of porosity and chemical reactivity on the shock initiation of an HMX (octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine)-based polymer bonded explosive due to thin flyer impact using two-dimensional mesoscale simulations. Microstructural samples are computationally generated, and the calculated shock response is compared to experiments. The sample dimensions are 0.1×1.05 mm 2 , and each sample accounts for grain scale heterogeneities, including randomized grain morphology and pore spacing. Simulations are performed using the Lawrence Livermore National Laboratory (LLNL) arbitrary Lagrangian–Eulerian multi-physics code ALE3D. Chemistry and equation of states are handled with LLNL's thermochemical code Cheetah. We employ a modified Arrhenius-based chemical kinetics model that scales the temperature exponent fitting parameter with flyer shock conditions. This new model is calibrated to the mean response of experimental shock initiation thresholds for three separate Kapton flyer thicknesses. A simplified shock initiation criterion is proposed, which classifies the macroscale initiation response based on cross-sectional temperature profiles of the shocked sample. This criterion is used to further investigate the probabilistic response of the sample to variations in the mean porosity and chemical kinetics rate, and we find an inverse correlation between the shock pressure and the confidence interval of the experimental threshold velocity. Furthermore, the methodology presented in this work for quantifying the probabilistic nature of shock initiation is material agnostic. These mesoscale studies may be used to inform continuum scale models and expedite the development of future, tailored energetic formulations.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Relationships between fluid mixing, biodiversity, and chemosynthetic primary productivity in Yellowstone hot springs

The factors that influence biodiversity and productivity of hydrothermal ecosystems are not well understood. Here we investigate the relationship between fluid mixing, biodiversity, and chemosynthetic primary productivity in three co-localized hot springs (RSW, RSN, and RSE) in Yellowstone National Park that have different geochemistry. All three springs are sourced by reduced hydrothermal fluid, but RSE and RSN receive input of vapour phase gas and oxidized groundwaters, with input of both being substantially higher in RSN. Metagenomic sequencing revealed that communities in RSN were more biodiverse than those of RSE and RSW in all dimensions evaluated. Microcosm activity assays indicate that rates of dissolved inorganic carbon (DIC) uptake were also higher in RSN than in RSE and RSW. Together, these results suggest that increased mixing of reduced volcanic fluid with oxidized fluids generates additional niche space capable of supporting increasingly biodiverse communities that are more productive. These results provide insight into the factors that generate and maintain chemosynthetic biodiversity in hydrothermal systems and that influence the distribution, abundance, and diversity of microbial life in communities supported by chemosynthesis. These factors may also extend to other ecosystems not supported by photosynthesis, including the vast subterranean biosphere and biospheres beneath ice sheets and glaciers.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

In-situ heating-and-electron tomography for materials research: from 3D ( In-situ 2D) to 4D ( In-situ 3D)

In-situ observation has expanded the application of transmission electron microscopy (TEM) and has made a significant contribution to materials research and development for energy, biomedical, quantum, etc. Recent technological developments related to in-situ TEM have empowered the incorporation of three-dimensional observation, which was previously considered incompatible. In this review article, we take up heating as the most commonly used external stimulus for in-situ TEM observation and overview recent in-situ TEM studies. Then, we focus on the electron tomography (ET) and in-situ heating combined observation by introducing the authors’ recent research as an example. Assuming that in-situ heating observation is expanded from two dimensions to three dimensions using a conventional TEM apparatus and a commercially available in-situ heating specimen holder, the following in-situ heating-and-ET observation procedure is proposed: (i) use a rapid heating-and-cooling function of a micro-electro-mechanical system holder; (ii) heat and cool the specimen intermittently and (iii) acquire a tilt-series dataset when the specimen heating is stopped. This procedure is not too technically challenging and can have a wide range of applications. Essential technical points for a successful 4D (space and time) observation will be discussed through reviewing the authors’ example application.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Deterministic Fabrication of Large-Area, High-Crystallinity Oxide Moiré Superlattices

Oxide twistronics extends moiré engineering beyond van der Waals materials, offering a promising platform for accessing emergent interfacial phenomena arising from the strong coupling of lattice, charge, and orbital degrees of freedom in complex oxides. However, deterministic fabrication of high-crystallinity oxide moiré superlattices over large lateral dimensions remains challenging due to the three-dimensional bonding network of oxides. Here, we demonstrate a scalable, generalized fabrication strategy that enables the formation of high-crystallinity oxide moiré superlattices with clean, chemically bonded interfaces and precisely controlled twist angles down to nominal values of 0.1°, achieving subdegree twist-angle accuracy across large contiguous lateral dimensions approaching the millimeter scale. Using NaNbO3 as a model system, we show that the resulting interlayer coupling drives pronounced structural reconstruction that modifies both the phase structure and ferroelectric domain configuration. Synchrotron-based X-ray 3D reciprocal space mapping reveals the emergence of a single-phase state in twisted bilayers, in contrast to the mixed-phase structure observed in single-layer membranes prior to twist assembly. The structural signatures are further consistent with gradual lattice rotation distributed along the thickness direction that may accommodate interfacial shear strain, distinct from reconstruction observed in van der Waals moiré systems which primarily occurs through in-plane stacking rearrangement. This collective lattice response is correlated with twist-dependent nanoscale electromechanical modulations observed by piezoresponse force microscopy. These results establish a scalable materials platform for oxide twistronics and support the implementation of twist-engineered functionalities in practical, macroscale device architectures.

Ghanbari, Reza [North Carolina State University (N↗
DOE OSTI2020

Generalized Grad–Shafranov equation for non-axisymmetric MHD equilibria

The structure of static MHD equilibria that admit continuous families of Euclidean symmetries is well understood. Such field configurations are governed by the classical Grad–Shafranov equation, which is a single elliptic partial differential equation in two space dimensions. By revealing a hidden symmetry, here we show that in fact all smooth solutions of the equilibrium equations with non-vanishing pressure gradients away from the magnetic axis satisfy a generalization of the Grad–Shafranov equation. In contrast to solutions of the classical Grad–Shafranov equation, solutions of the generalized equation are not automatically equilibria, but instead only satisfy force balance averaged over the one-parameter hidden symmetry. We then explain how the generalized Grad–Shafranov equation can be used to reformulate the problem of finding exact three-dimensional smooth solutions of the equilibrium equations as finding an optimal volume-preserving symmetry.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Accurate Compression of Tabulated Chemistry Models with Partition of Unity Networks

Tabulated chemistry models are widely used to simulate large-scale turbulent fires in applications including energy generation and fire safety. Tabulation via piecewise Cartesian interpolation suffers from the curse-of-dimensionality, leading to a prohibitive exponential growth in parameters and memory usage as more dimensions are considered. Artificial neural networks (ANNs) have attracted attention for constructing surrogates for chemistry models due to their ability to perform high-dimensional approximation. However, due to well-known pathologies regarding the realization of suboptimal local minima during training, in practice they do not converge and provide unreliable accuracy. Partition of unity networks (POUnets) are a recently introduced family of ANNs which preserve notions of convergence while performing high-dimensional approximation, discovering a mesh-free partition of space which may be used to perform optimal polynomial approximation. In this work, we assess their performance with respect to accuracy and model complexity in reconstructing unstructured flamelet data representative of nonadiabatic pool fire models. Our results show that POUnets can provide the desirable accuracy of classical spline-based interpolants with the low memory footprint of traditional ANNs while converging faster to significantly lower errors than ANNs. For example, we observe POUnets obtaining target accuracies in two dimensions with 40 to 50 times less memory and roughly double the compression in three dimensions. We also address the practical matter of efficiently training accurate POUnets by studying convergence over key hyperparameters, the impact of partition/basis formulation, and the sensitivity to initialization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Measurement of $d^2 \sigma/d|\vec{q}|d E_{avail}$ and 2p2h contribution using charged current $\nu_\mu$ interactions in the NOvA Near Detector

This Thesis presents the analysis methods and measurement of the $d^2 \sigma/d|\vec{q}|d E_{avail}$-CC inclusive cross section that describes neutrino scattering in a predominantly hydrocarbon medium. Studies that are prerequisite for the analysis including, variable determinations, event selections, efficiency, purity determinations, and systematic uncertainty estimations, are summarized. Tests of the analysis are also detailed, and shown to reproduce the input distributions. The double-differential cross-section measurement provides the foundation for determination of the inclusive rate for the excess induced by 2p2h processes together with nuclear medium effects that are not described by the Fermi gas model. The methodology for the extraction of this rate, defined as the excess observed relative to the rate estimated for known single-nucleon interactions, is described in detail. The following new measurements are reported in this Thesis: (1) The $\nu_\mu-$CC inclusive double-differential cross section as a function of three-momentum transfer and available hadronic energy, for an average $E_\nu$ of 1.8 GeV, is obtained. The double-differential cross section value that obtains when the bin widths are taken to be the dimensions of the entire analysis domain, e.g. $0.2 \le |\vec{q}| \le 2.0 GeV/c$ and $0.0 \le E_{avail} \le 2.0$ GeV, is inclusive cross section is $(6.05 \pm 0.75)\times10^{-39}$ cm$^2$/GeV/GeV/$c$/nucleon. An event excess attributed to 2p2h-MEC processes is observed; most of the rate occurs in a contiguous phase space region $0.3 \le |\vec{q}| \le 1.0$ GeV$/c$ $0.0 \le E_{avail} \le 0.35$ GeV. This rate represents $12.0\pm 6.5\%$ of the observed CC inclusive cross section; its cross section ratio relative to CCQE scattering is estimated to be $44.3 \pm 23.9\%$.

Olson, Travis Grant↗
DOE OSTI2020

Network-Scale Ubiquitous Volume Estimation Using Tree-Based Ensemble Learning Methods

Currently ubiquitous volume data for roadway networks remains the key missing dimension in traffic operations. Most volume data are average annual daily traffic (AADT) measures derived from the Highway Performance Monitoring System (HPMS). Although methods to factor the AADT to hourly averages for typical day of week exist, actual volume data is limited to a sparse collection of locations in which volumes are continuously recorded. This paper/poster explores the use of state-of-art machine learning techniques to estimate accurate volume measures that span the highway network providing ubiquitous coverage in space, and point-in-time measures for a specific date and time. Three tree-based ensemble learning models, random forest (RF), gradient boost machine (GBM), and extreme gradient boost (XGBoost), were tested for volume estimation by learning from combined dataset of commercial probe data provided by TomTom, the FHWA's Travel Monitoring Analysis System (TMAS) data, and other infrastructure attributes such as number of lanes, speed limit, and weather. The methods were tested on major corridors and freeways in the metropolitan area of Denver. All three machine learning methods were able to provide hourly volume estimates 24 hours a day, 7 days a week, and 365 days a year with around 18% mean absolute error to true volume and about 5% of error with respect to roadway capacity. The low error measures allow the potential application by transportation agencies.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2020

Low-dimensional de Sitter quantum gravity

We study aspects of Jackiw-Teitelboim (JT) quantum gravity in two-dimensional nearly de Sitter (dS) spacetime, as well as pure de Sitter quantum gravity in three dimensions. These are each theories of boundary modes, which include a reparameterization field on each connected component of the boundary as well as topological degrees of freedom. In two dimensions, the boundary theory is closely related to the Schwarzian path integral, and in three dimensions to the quantization of coadjoint orbits of the Virasoro group. Using these boundary theories we compute loop corrections to the wavefunction of the universe, and investigate gravitational contributions to scattering. Along the way, we show that JT gravity in dS2 is an analytic continuation of JT gravity in Euclidean AdS2, and that pure gravity in dS3 is a continuation of pure gravity in Euclidean AdS3. We define a genus expansion for de Sitter JT gravity by summing over higher genus generalizations of surfaces used in the Hartle-Hawking construction. Assuming a conjecture regarding the volumes of moduli spaces of such surfaces, we find that the de Sitter genus expansion is the continuation of the recently discovered AdS genus expansion. Then both may be understood as coming from the genus expansion of the same double-scaled matrix model, which would provide a non-perturbative completion of de Sitter JT gravity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Optimal 3D chemical imaging with multimodal electron tomography

Accurate mapping of nanoscale chemistry in three dimensions (3D) has been a longstanding challenge. Modern electron microscopy provides chemical images by electron energy loss spectroscopy (EELS) and energy dispersive x-ray spectrometry (EDX) but requires high fluences that damage specimens. In 3D, the requirements are worse; electron tomography demands many high-fluence chemical maps for reconstruction, creating a tradeoff between resolution, accuracy, and sample survival. Fused multimodal electron tomography (MM-ET) alleviates this requirement by leveraging lower-fluence high-angle annular dark-field (HAADF) images alongside a few chemical maps to dramatically improve chemical resolution. Here, experimental and computational parameter space is systematically explored to determine when MM-ET performs best. Ideal imaging conditions balance sample survival with resolution and chemical specificity; we recommend a tilt range of at least ± 70°, acquiring 40 equally spaced HAADF projections (signal-to-noise > 10), and 7 EELS/EDX maps of each chemistry (signal-to-noise > 4).

36 MATERIALS SCIENCE↗
DOE OSTI2023

Resurgence, conformal blocks, and the sum over geometries in quantum gravity

In two dimensional conformal field theories the limit of large central charge plays the role of a semi-classical limit. Certain universal observables, such as conformal blocks involving the exchange of the identity operator, can be expanded around this classical limit in powers of the central charge c. This expansion is an asymptotic series, so — via the same resurgence analysis familiar from quantum mechanics — necessitates the existence of non-perturbative effects. In the case of identity conformal blocks, these new effects have a simple interpretation: the CFT must possess new primary operators with dimension of order the central charge. This constrains the data of CFTs with large central charge in a way that is similar to (but distinct from) the conformal bootstrap. We study this phenomenon in three ways: numerically, analytically using Zamolodchikov’s recursion relations, and by considering non-unitary minimal models with large (negative) central charge. In the holographic dual to a CFT2, the expansion in powers of c is the perturbative loop expansion in powers of ћ. So our results imply that the graviton loop expansion is an asymptotic series, whose cure requires the inclusion of new saddle points in the gravitational path integral. In certain cases these saddle points have a simple interpretation: they are conical excesses, particle-like states with negative mass which are not in the physical spectrum but nevertheless appear as non-manifold saddle points that control the asymptotic behaviour of the loop expansion. This phenomenon also has an interpretation in SL(2, R) Chern-Simons theory, where the non-perturbative effects are associated with the non-Teichmüller component of the moduli space of flat connections.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Scale interactions and anisotropy in Rayleigh–Taylor turbulence

We study energy scale transfer in Rayleigh–Taylor (RT) flows by coarse graining in physical space without Fourier transforms, allowing scale analysis along the vertical direction. Two processes are responsible for kinetic energy flux across scales: baropycnal work Λ, due to large-scale pressure gradients acting on small scales of density and velocity; and deformation work Π, due to multiscale velocity. Our coarse-graining analysis shows how these fluxes exhibit self-similar evolution that is quadratic-in-time, similar to the RT mixing layer. We find that Λ is a conduit for potential energy, transferring energy non-locally from the largest scales to smaller scales in the inertial range where Π takes over. In three dimensions, Π continues a persistent cascade to smaller scales, whereas in two dimensions Π rechannels the energy back to larger scales despite the lack of vorticity conservation in two-dimensional (2-D) variable density flows. This gives rise to a positive feedback loop in 2-D RT (absent in three dimensions) in which mixing layer growth and the associated potential energy release are enhanced relative to 3-D RT, explaining the oft-observed larger α values in 2-D simulations. Despite higher bulk kinetic energy levels in two dimensions, small inertial scales are weaker than in three dimensions. Moreover, the net upscale cascade in two dimensions tends to isotropize the large-scale flow, in stark contrast to three dimensions. Furthermore, our findings indicate the absence of net upscale energy transfer in three-dimensional RT as is often claimed; growth of large-scale bubbles and spikes is not due to ‘mergers’ but solely due to baropycnal work Λ.

42 ENGINEERING↗
DOE OSTI2024

Universal bounds on CFT Distance Conjecture

For any unitary conformal field theory in two dimensions with the central charge c, we prove that, if there is a nontrivial primary operator whose conformal dimension ∆ vanishes in some limit on the conformal manifold, the Zamolodchikov distance t to the limit is infinite, the approach to this limit is exponential ∆ = exp(−αt + O(1)), and the decay rate obeys the universal bounds c−1/2 ≤ α ≤ 1. In the limit, we also find that an infinite tower of primary operators emerges without a gap above the vacuum and that the conformal field theory becomes locally a tensor product of a sigma-model in the large radius limit and a compact theory. As a corollary, we establish a part of the Distance Conjecture about gravitational theories in three-dimensional anti-de Sitter space. In particular, our bounds on α indicate that the emergence of exponentially light states is inevitable as the moduli field corresponding to t rolls beyond the Planck scale along the steepest path and that this phenomenon can begin already at the curvature scale of the bulk geometry. We also comment on implications of our bounds for gravity in asymptotically flat spacetime by taking the flat space limit and compare with the Sharpened Distance Conjecture.

AdS-CFT Correspondence↗
DOE OSTI2020

BCS-BEC crossover in a (t 2g ) 4 excitonic magnet

The condensation of spin-orbit-induced excitons in t 2 g 4 electronic systems is attracting considerable attention. At large Hubbard U , antiferromagnetism was proposed to emerge from the Bose-Einstein Condensation (BEC) of triplons ( J eff = 1 ). Furthermore, we show that even at intermediate U regimes, the spin-orbit exciton condensation is possible leading also to staggered magnetic order. The canonical electron-hole excitations (excitons) transform into local triplon excitations at large U , and this BEC strong coupling regime is smoothly connected to the intermediate U excitonic insulator region. We solved the degenerate three-orbital Hubbard model with spin-orbit coupling ( λ ) in one dimension using the density matrix renormalization group, while in two dimensions we use the Hartree-Fock approximation (HFA). Employing these techniques, we provide the full λ versus U phase diagrams for both one- and two-dimensional lattices. Our main result is that at intermediate Hubbard U , increasing λ at fixed U the system transitions from an incommensurate spin-density-wave metal to a Bardeen-Cooper-Schrieffer (BCS) excitonic insulator, with coherence length r coh of O ( a ) and O ( 10 a ) in 1 d and 2 d , respectively, with a being the lattice spacing. Further increasing λ , the system eventually crosses over to the BEC limit (with r coh ≪ a ).

1-dimensional systems↗
DOE OSTI2023

Opportunistic CP violation

In the electroweak sector of the Standard Model, CP violation arises through a very particular interplay between the three quark generations, as described by the Cabibbo-Kobayashi-Maskawa (CKM) mechanism and the single Jarlskog invariant J 4 . Once generalized to the Standard Model Effective Field Theory (SMEFT), this peculiar pattern gets modified by higher-dimensional operators, whose associated Wilson coefficients are usually split into CP-even and odd parts. However, CP violation at dimension four, i.e., at the lowest order in the EFT expansion, blurs this distinction: any Wilson coefficient can interfere with J 4 and mediate CP violation. In this paper, we study such interferences at first order in the SMEFT expansion, $\mathcal{O}(1/Λ^2)$, and we capture their associated parameter space via a set of 1551 linear CP-odd flavor invariants. This construction describes both new, genuinely CP-violating quantities as well as the interference between J 4 and CP-conserving ones. We call this latter possibility opportunistic CP violation. Relying on an appropriate extension of the matrix rank to Taylor expansions, which we dub Taylor rank, we define a procedure to organize the invariants in terms of their magnitude, so as to retain only the relevant ones at a given precision. We explore how this characterization changes when different assumptions are made on the flavor structure of the SMEFT coefficients. Interestingly, some of the CP-odd invariants turn out to be less suppressed than J 4 , even when they capture opportunistic CPV, demonstrating that CP-violation in the SM, at dimension 4, is accidentally small.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Transport Simulations on Scanning Transmission Electron Microscope Images of Nanoporous Shale

Digital rock physics is an often-mentioned approach to better understand and model transport processes occurring in tight nanoporous media including the organic and inorganic matrix of shale. Workflows integrating nanometer-scale image data and pore-scale simulations are relatively undeveloped, however. In this paper, a workflow is demonstrated progressing from sample acquisition and preparation, to image acquisition by Scanning Transmission Electron Microscopy (STEM) tomography, to volumetric reconstruction to pore-space discretization to numerical simulation of pore-scale transport. Key aspects of the workflow include (i) STEM tomography in high angle annular dark field (HAADF) mode to image three-dimensional pore networks in µm-sized samples with nanometer resolution and (ii) lattice Boltzmann method (LBM) simulations to describe gas flow in slip, transitional, and Knudsen diffusion regimes. It is shown that STEM tomography with nanoscale resolution yields excellent representation of the size and connectivity of organic nanopore networks. In turn, pore-scale simulation on such networks contributes to understanding of transport and storage properties of nanoporous shale. Interestingly, flow occurs primarily along pore networks with pore dimensions on the order of tens of nanometers. Smaller pores do not form percolating pathways in the sample volume imaged. Apparent gas permeability in the range of 10−19 to 10−16 m2 is computed.

42 ENGINEERING↗
DOE OSTI2021

Graphical Gaussian Process Regression Model for Aqueous Solvation Free Energy Prediction of Organic Molecules in Redox Flow Battery

The solvation free energy of organic molecules is a critical parameter in determining emergent properties such as solubility, liquid-phase equilibrium constants, and pKa and redox potentials in an organic redox flow battery. In this work, we present a machine learning (ML) model that can learn and predict the aqueous solvation free energy of an organic molecule using Gaussian process regression method based on a new molecular graph kernel. To investigate the performance of the ML model on electrostatic interaction, the nonpolar interaction contribution of solvent and the conformational entropy of solute in solvation free energy, three data sets with implicit or explicit water solvent models, and contribution of conformational entropy of solute are tested. We demonstrate that our ML model can predict the solvation free energy of molecules at chemical accuracy with a mean absolute error of less than 1 kcal/mol for subsets of the QM9 dataset and the Freesolv database. To solve the general data scarcity problem for a graph-based ML model, we propose a dimension reduction algorithm based on the distance between molecular graphs, which can be used to examine the diversity of the molecular data set. It provides a promising way to build a minimum training set to improve prediction for certain test sets where the space of molecular structures is predetermined.

25 ENERGY STORAGE↗
DOE OSTI2023

Quantum Gauge Networks: A New Kind of Tensor Network

Although tensor networks are powerful tools for simulating low-dimensional quantum physics, tensor network algorithms are very computationally costly in higher spatial dimensions. We introduce quantum gauge networks: a different kind of tensor network ansatz for which the computation cost of simulations does not explicitly increase for larger spatial dimensions. We take inspiration from the gauge picture of quantum dynamics, which consists of a local wavefunction for each patch of space, with neighboring patches related by unitary connections. A quantum gauge network (QGN) has a similar structure, except the Hilbert space dimensions of the local wavefunctions and connections are truncated. We describe how a QGN can be obtained from a generic wavefunction or matrix product state (MPS). All 2k-point correlation functions of any wavefunction for M many operators can be encoded exactly by a QGN with bond dimension O(M k ). In comparison, for just k = 1, an exponentially larger bond dimension of 2 M/6 is generically required for an MPS of qubits. We provide a simple QGN algorithm for approximate simulations of quantum dynamics in any spatial dimension. The approximate dynamics can achieve exact energy conservation for time-independent Hamiltonians, and spatial symmetries can also be maintained exactly. We benchmark the algorithm by simulating the quantum quench of fermionic Hamiltonians in up to three spatial dimensions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗